2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C24H31N5O3 — CID 111584702

About 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111584702) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
• PubChem CID: 111584702
• Molecular Formula: C24H31N5O3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.24
• IUPAC Name: 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCc1cc(C(C)C)no1
• InChI: InChI=1S/C24H31N5O3/c1-5-25-24(28-16-19-13-20(17(3)4)29-32-19)27-15-18-11-12-23(26-14-18)31-22-10-8-7-9-21(22)30-6-2/h7-14,17H,5-6,15-16H2,1-4H3,(H2,25,27,28)
• InChIKey: UCMPLGFNPGVBSL-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?

The IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111584702) is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

What is the SMILES notation for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?

The canonical SMILES for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCc1cc(C(C)C)no1.

What is the InChIKey of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?

The InChIKey is UCMPLGFNPGVBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-5-25-24(28-16-19-13-20(17(3)4)29-32-19)27-15-18-11-12-23(26-14-18)31-22-10-8-7-9-21(22)30-6-2/h7-14,17H,5-6,15-16H2,1-4H3,(H2,25,27,28).

What are the key properties of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 437.54 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111584702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).